3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 437638
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c26-22(25-12-14-28-15-13-25)11-10-20-23-24-21(27-20)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9H,10-16H2
• InChIKey: PBZSRSPHOJBUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5088112
• LogD (pH = 7.4): 2.5088112
• Log P: 2.5088112
• 摩尔折射率: 113.5921 cm^3
• 极化性: 44.167927 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -5.2
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6